CID 158350475

C194H160N20Pd2Pt2 — CID 158350475

IUPAC—
SMILESC.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C49H39N5.2C46H33N5.4CH4.2Pd.2Pt/c2*1-47(2)33-16-8-10-21-40(33)52(30-23-24-32-31-15-7-9-20-39(31)53(41(32)27-30)44-22-11-12-25-50-44)42-29-43-38(28-37(42)47)49(5,6)35-18-13-17-34-45(35)54(43)46-36(48(34,3)4)19-14-26-51-46;2*1-45(2)33-16-6-8-19-38(33)49(28-21-22-30-29-13-5-7-18-37(29)50(39(30)25-28)42-20-9-10-23-47-42)40-27-41-36(26-35(40)45)46(3,4)34-17-11-14-31-32-15-12-24-48-44(32)51(41)43(31)34;;;;;;;;/h2*7-26,28H,1-6H3;2*5-24,26H,1-4H3;4*1H4;;;;/q4*-2;;;;;4*+2
InChIKeyGHOURXYGHGBSGY-UHFFFAOYSA-N
MW3374.55 g/mol
LogP48.64
Rot. Bonds8

About CID 158350475

CID 158350475 (PubChem CID 158350475) has the molecular formula C194H160N20Pd2Pt2 and a molecular weight of 3374.55 g/mol.

Molecular Properties

Compound NameCID 158350475
PubChem CID158350475
Molecular FormulaC194H160N20Pd2Pt2
Molecular Weight3374.55 g/mol
Exact Mass3371.05
IUPAC Name—
SMILESC.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C49H39N5.2C46H33N5.4CH4.2Pd.2Pt/c2*1-47(2)33-16-8-10-21-40(33)52(30-23-24-32-31-15-7-9-20-39(31)53(41(32)27-30)44-22-11-12-25-50-44)42-29-43-38(28-37(42)47)49(5,6)35-18-13-17-34-45(35)54(43)46-36(48(34,3)4)19-14-26-51-46;2*1-45(2)33-16-6-8-19-38(33)49(28-21-22-30-29-13-5-7-18-37(29)50(39(30)25-28)42-20-9-10-23-47-42)40-27-41-36(26-35(40)45)46(3,4)34-17-11-14-31-32-15-12-24-48-44(32)51(41)43(31)34;;;;;;;;/h2*7-26,28H,1-6H3;2*5-24,26H,1-4H3;4*1H4;;;;/q4*-2;;;;;4*+2
InChIKeyGHOURXYGHGBSGY-UHFFFAOYSA-N
XLogP48.64
TPSA152.14 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003374.55
LogP ≤ 548.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158350475?
The IUPAC name of CID 158350475 (CID 158350475) is not available.
What is the SMILES notation for CID 158350475?
The canonical SMILES for CID 158350475 is C.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2ccccc2n4-c2ccccn2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158350475?
The InChIKey is GHOURXYGHGBSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H39N5.2C46H33N5.4CH4.2Pd.2Pt/c2*1-47(2)33-16-8-10-21-40(33)52(30-23-24-32-31-15-7-9-20-39(31)53(41(32)27-30)44-22-11-12-25-50-44)42-29-43-38(28-37(42)47)49(5,6)35-18-13-17-34-45(35)54(43)46-36(48(34,3)4)19-14-26-51-46;2*1-45(2)33-16-6-8-19-38(33)49(28-21-22-30-29-13-5-7-18-37(29)50(39(30)25-28)42-20-9-10-23-47-42)40-27-41-36(26-35(40)45)46(3,4)34-17-11-14-31-32-15-12-24-48-44(32)51(41)43(31)34;;;;;;;;/h2*7-26,28H,1-6H3;2*5-24,26H,1-4H3;4*1H4;;;;/q4*-2;;;;;4*+2.
What are the key properties of CID 158350475?
CID 158350475 has a molecular weight of 3374.55 g/mol, XLogP of 48.64, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158350475 is sourced from PubChem (CID 158350475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).